Kenny B. Lipkowitz / Donald B. Boyd (Hgg.)
Reviews in Computational Chemistry, Volume 17
Herausgegeben:Lipkowitz, Kenny B.; Boyd, Donald B.
Kenny B. Lipkowitz / Donald B. Boyd (Hgg.)
Reviews in Computational Chemistry, Volume 17
Herausgegeben:Lipkowitz, Kenny B.; Boyd, Donald B.
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In fast allen Bereichen der Wissenschaft der Moleküle - von der organischen über die anorganische, medizinische, physikalische und biologische bis zur analytischen Chemie - spielen moderne Rechenmethoden eine immer wichtigere Rolle. An Einsteiger und erfahrene Fachleute gleichermaßen wendet sich diese erfolgreiche und praxiserprobte Reihe, die Algorithmen aus der Quantenchemie, der Molekülmechanik und -dynamik sowie der QSAR erfasst. Die Methoden werden mit theoretischem Hintergrund, Hinweisen zur richtigen Anwendung, Warnungen vor häufigen Fehlern und einer umfangreichen Bibliographie besprochen.…mehr
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In fast allen Bereichen der Wissenschaft der Moleküle - von der organischen über die anorganische, medizinische, physikalische und biologische bis zur analytischen Chemie - spielen moderne Rechenmethoden eine immer wichtigere Rolle. An Einsteiger und erfahrene Fachleute gleichermaßen wendet sich diese erfolgreiche und praxiserprobte Reihe, die Algorithmen aus der Quantenchemie, der Molekülmechanik und -dynamik sowie der QSAR erfasst. Die Methoden werden mit theoretischem Hintergrund, Hinweisen zur richtigen Anwendung, Warnungen vor häufigen Fehlern und einer umfangreichen Bibliographie besprochen.
Produktdetails
- Produktdetails
- Reviews in Computational Chemistry 17
- Verlag: Wiley & Sons / Wiley-VCH
- 1. Auflage
- Seitenzahl: 432
- Erscheinungstermin: 28. November 2001
- Englisch
- Abmessung: 240mm x 161mm x 28mm
- Gewicht: 712g
- ISBN-13: 9780471398455
- ISBN-10: 0471398454
- Artikelnr.: 10237662
- Reviews in Computational Chemistry 17
- Verlag: Wiley & Sons / Wiley-VCH
- 1. Auflage
- Seitenzahl: 432
- Erscheinungstermin: 28. November 2001
- Englisch
- Abmessung: 240mm x 161mm x 28mm
- Gewicht: 712g
- ISBN-13: 9780471398455
- ISBN-10: 0471398454
- Artikelnr.: 10237662
Kenny B. Lipkowitz, PhD, is a retired Professor of Chemistry from North Dakota State University. Donald B. Boyd was apponted Research Professor of Chemistry at Indiana University - Purdue University Indianapolis in 1994. He has published over 100 refereed journal papers and book chapters.
1. Small Molecule Docking and Scoring (Ingo Muegge and Matthias Rarey).
Introduction. Algorithms for Molecular Docking. Appendix. Books Published
on the Topics of Computational Chemistry (Kenny B. Lipkowitz and Donald B.
Boyd). Introduction. Computers in Chemistry. Chemical Information.
Computational Chemistry. Artificial Intelligence and Chemometrics.
Crystallography, Spectroscopy, and Thermochemistry. Quantum Chemistry.
Fundamentals of Quantum Theory. Applied Quantum Chemistry. Crystals,
Polymers, and Materials. Selected Series and Proceedings from Long-Running
Conferences. Molecular Modeling. Molecular Simulation. Molecular Design and
Quantitative Structure-Activity Relationships. Graph Theory in Chemistry.
Trends. Concluding Remarks. References. Author Index. Subject Index. The
Docking Problem. Placing Fragments and Rigid Molecules. Flexible Ligand
Docking. Handling Protein Flexibility. Docking of Combinatorial Libraries.
Scoring. Shape and Chemical Complementary Scores. Force Field Scoring.
Empirical Scoring Functions. Knowledge-Based Scoring Functions. Comparing
Scoring Functions in Docking Experiments: Consensus Scoring. From Molecular
Docking to Virtual Screening. Protein Data Preparation. Ligand Database
Preparation. Docking Calculation. Postprocessing. Applications. Docking as
a Virtual Screening Tool. Docking as a Ligand Design Tool. Concluding
Remarks. Acknowledgments. References. 2. Protein-Protein Docking (Lutz P.
Ehrlich and Rebecca C. Wade). Introduction. Why This Topic? Protein-Protein
Binding Data. Challenges for Computational Docking Studies. Computational
Approaches to the Docking Problem. Docking = Sampling + Scoring. Rigid-Body
Docking. Flexible Docking. Example. Estimating the Extent of Conformational
Change upon Binding. Rigid-Body Docking. Flexible Docking with Side-Chain
Flexibility. Flexible Docking with Full Flexibility. Future Directions.
Conclusions. References. 3. Spin-Orbit Coupling in Molecules (Christel M.
Marian). What It Is All About. The Fourth Electronic Degree of Freedom. The
Stern-Gerlach Experiment. Zeeman Spectroscopy. Spin Is a Quantum Effect.
Angular Momenta. Orbital Angular Momentum. General Angular Momenta. Spin
Angular Momentum. Spin-Orbit Hamiltonians. Full One- and Two-Electron
Spin-Orbit Operators. Valence-Only Spin-Orbit Hamiltonians. Effective
One-Electron Spin-Orbit Hamiltonians. Symmetry. Transformation Properties
of the Wave Function. Transformation Properties of the Hamiltonian. Matrix
Elements. Examples. Summary. Computational Aspects. General Considerations.
Evaluation of Spin-Orbit Integrals. Perturbational Approaches to Spin-Orbit
Coupling. Variational Procedures. Comparison of Fine-Structure Splittings
with Experiment. First-Order Spin-Orbit Splitting. Second-Order Spin-Orbit
Splitting. Spin-Forbidden Transitions. Radiative Transitions. Nonradiative
Transitions. Summary and Outlook. Acknowledgments. References. 4. Cellular
Automata Models of Aqueous Solution Systems (Lemont B. Kier, Chao-Kun
Cheng, and Paul G. Seybold). Introduction. Cellular Automata. Historical
Background. The General Structure. Cell Movement. Movement (Transition)
Rules. Collection of Data. Aqueous Solution Systems. Water as a System. The
Molecular Model. Significance of the Rules. Studies of Water and Solution
Phenomena. A Cellular Automata Model of Water. The Hydrophobic Effect.
Solute Dissolution. Aqueous Diffusion. Immiscible Liquids and Partitioning.
Micelle Formation. Membrane Permeability. Acid Dissociation. Percolation.
Solution Kinetic Models. First-Order Kinetics. Kinetic and Thermodynamic
Reaction Control. Excited-State Kinetics. Second-Order Kinetics. Enzyme
Reactions. An Anticipatory Model. Chromatographic Separation. Conclusions.
Appendix. References.
Introduction. Algorithms for Molecular Docking. Appendix. Books Published
on the Topics of Computational Chemistry (Kenny B. Lipkowitz and Donald B.
Boyd). Introduction. Computers in Chemistry. Chemical Information.
Computational Chemistry. Artificial Intelligence and Chemometrics.
Crystallography, Spectroscopy, and Thermochemistry. Quantum Chemistry.
Fundamentals of Quantum Theory. Applied Quantum Chemistry. Crystals,
Polymers, and Materials. Selected Series and Proceedings from Long-Running
Conferences. Molecular Modeling. Molecular Simulation. Molecular Design and
Quantitative Structure-Activity Relationships. Graph Theory in Chemistry.
Trends. Concluding Remarks. References. Author Index. Subject Index. The
Docking Problem. Placing Fragments and Rigid Molecules. Flexible Ligand
Docking. Handling Protein Flexibility. Docking of Combinatorial Libraries.
Scoring. Shape and Chemical Complementary Scores. Force Field Scoring.
Empirical Scoring Functions. Knowledge-Based Scoring Functions. Comparing
Scoring Functions in Docking Experiments: Consensus Scoring. From Molecular
Docking to Virtual Screening. Protein Data Preparation. Ligand Database
Preparation. Docking Calculation. Postprocessing. Applications. Docking as
a Virtual Screening Tool. Docking as a Ligand Design Tool. Concluding
Remarks. Acknowledgments. References. 2. Protein-Protein Docking (Lutz P.
Ehrlich and Rebecca C. Wade). Introduction. Why This Topic? Protein-Protein
Binding Data. Challenges for Computational Docking Studies. Computational
Approaches to the Docking Problem. Docking = Sampling + Scoring. Rigid-Body
Docking. Flexible Docking. Example. Estimating the Extent of Conformational
Change upon Binding. Rigid-Body Docking. Flexible Docking with Side-Chain
Flexibility. Flexible Docking with Full Flexibility. Future Directions.
Conclusions. References. 3. Spin-Orbit Coupling in Molecules (Christel M.
Marian). What It Is All About. The Fourth Electronic Degree of Freedom. The
Stern-Gerlach Experiment. Zeeman Spectroscopy. Spin Is a Quantum Effect.
Angular Momenta. Orbital Angular Momentum. General Angular Momenta. Spin
Angular Momentum. Spin-Orbit Hamiltonians. Full One- and Two-Electron
Spin-Orbit Operators. Valence-Only Spin-Orbit Hamiltonians. Effective
One-Electron Spin-Orbit Hamiltonians. Symmetry. Transformation Properties
of the Wave Function. Transformation Properties of the Hamiltonian. Matrix
Elements. Examples. Summary. Computational Aspects. General Considerations.
Evaluation of Spin-Orbit Integrals. Perturbational Approaches to Spin-Orbit
Coupling. Variational Procedures. Comparison of Fine-Structure Splittings
with Experiment. First-Order Spin-Orbit Splitting. Second-Order Spin-Orbit
Splitting. Spin-Forbidden Transitions. Radiative Transitions. Nonradiative
Transitions. Summary and Outlook. Acknowledgments. References. 4. Cellular
Automata Models of Aqueous Solution Systems (Lemont B. Kier, Chao-Kun
Cheng, and Paul G. Seybold). Introduction. Cellular Automata. Historical
Background. The General Structure. Cell Movement. Movement (Transition)
Rules. Collection of Data. Aqueous Solution Systems. Water as a System. The
Molecular Model. Significance of the Rules. Studies of Water and Solution
Phenomena. A Cellular Automata Model of Water. The Hydrophobic Effect.
Solute Dissolution. Aqueous Diffusion. Immiscible Liquids and Partitioning.
Micelle Formation. Membrane Permeability. Acid Dissociation. Percolation.
Solution Kinetic Models. First-Order Kinetics. Kinetic and Thermodynamic
Reaction Control. Excited-State Kinetics. Second-Order Kinetics. Enzyme
Reactions. An Anticipatory Model. Chromatographic Separation. Conclusions.
Appendix. References.
1. Small Molecule Docking and Scoring (Ingo Muegge and Matthias Rarey).
Introduction. Algorithms for Molecular Docking. Appendix. Books Published
on the Topics of Computational Chemistry (Kenny B. Lipkowitz and Donald B.
Boyd). Introduction. Computers in Chemistry. Chemical Information.
Computational Chemistry. Artificial Intelligence and Chemometrics.
Crystallography, Spectroscopy, and Thermochemistry. Quantum Chemistry.
Fundamentals of Quantum Theory. Applied Quantum Chemistry. Crystals,
Polymers, and Materials. Selected Series and Proceedings from Long-Running
Conferences. Molecular Modeling. Molecular Simulation. Molecular Design and
Quantitative Structure-Activity Relationships. Graph Theory in Chemistry.
Trends. Concluding Remarks. References. Author Index. Subject Index. The
Docking Problem. Placing Fragments and Rigid Molecules. Flexible Ligand
Docking. Handling Protein Flexibility. Docking of Combinatorial Libraries.
Scoring. Shape and Chemical Complementary Scores. Force Field Scoring.
Empirical Scoring Functions. Knowledge-Based Scoring Functions. Comparing
Scoring Functions in Docking Experiments: Consensus Scoring. From Molecular
Docking to Virtual Screening. Protein Data Preparation. Ligand Database
Preparation. Docking Calculation. Postprocessing. Applications. Docking as
a Virtual Screening Tool. Docking as a Ligand Design Tool. Concluding
Remarks. Acknowledgments. References. 2. Protein-Protein Docking (Lutz P.
Ehrlich and Rebecca C. Wade). Introduction. Why This Topic? Protein-Protein
Binding Data. Challenges for Computational Docking Studies. Computational
Approaches to the Docking Problem. Docking = Sampling + Scoring. Rigid-Body
Docking. Flexible Docking. Example. Estimating the Extent of Conformational
Change upon Binding. Rigid-Body Docking. Flexible Docking with Side-Chain
Flexibility. Flexible Docking with Full Flexibility. Future Directions.
Conclusions. References. 3. Spin-Orbit Coupling in Molecules (Christel M.
Marian). What It Is All About. The Fourth Electronic Degree of Freedom. The
Stern-Gerlach Experiment. Zeeman Spectroscopy. Spin Is a Quantum Effect.
Angular Momenta. Orbital Angular Momentum. General Angular Momenta. Spin
Angular Momentum. Spin-Orbit Hamiltonians. Full One- and Two-Electron
Spin-Orbit Operators. Valence-Only Spin-Orbit Hamiltonians. Effective
One-Electron Spin-Orbit Hamiltonians. Symmetry. Transformation Properties
of the Wave Function. Transformation Properties of the Hamiltonian. Matrix
Elements. Examples. Summary. Computational Aspects. General Considerations.
Evaluation of Spin-Orbit Integrals. Perturbational Approaches to Spin-Orbit
Coupling. Variational Procedures. Comparison of Fine-Structure Splittings
with Experiment. First-Order Spin-Orbit Splitting. Second-Order Spin-Orbit
Splitting. Spin-Forbidden Transitions. Radiative Transitions. Nonradiative
Transitions. Summary and Outlook. Acknowledgments. References. 4. Cellular
Automata Models of Aqueous Solution Systems (Lemont B. Kier, Chao-Kun
Cheng, and Paul G. Seybold). Introduction. Cellular Automata. Historical
Background. The General Structure. Cell Movement. Movement (Transition)
Rules. Collection of Data. Aqueous Solution Systems. Water as a System. The
Molecular Model. Significance of the Rules. Studies of Water and Solution
Phenomena. A Cellular Automata Model of Water. The Hydrophobic Effect.
Solute Dissolution. Aqueous Diffusion. Immiscible Liquids and Partitioning.
Micelle Formation. Membrane Permeability. Acid Dissociation. Percolation.
Solution Kinetic Models. First-Order Kinetics. Kinetic and Thermodynamic
Reaction Control. Excited-State Kinetics. Second-Order Kinetics. Enzyme
Reactions. An Anticipatory Model. Chromatographic Separation. Conclusions.
Appendix. References.
Introduction. Algorithms for Molecular Docking. Appendix. Books Published
on the Topics of Computational Chemistry (Kenny B. Lipkowitz and Donald B.
Boyd). Introduction. Computers in Chemistry. Chemical Information.
Computational Chemistry. Artificial Intelligence and Chemometrics.
Crystallography, Spectroscopy, and Thermochemistry. Quantum Chemistry.
Fundamentals of Quantum Theory. Applied Quantum Chemistry. Crystals,
Polymers, and Materials. Selected Series and Proceedings from Long-Running
Conferences. Molecular Modeling. Molecular Simulation. Molecular Design and
Quantitative Structure-Activity Relationships. Graph Theory in Chemistry.
Trends. Concluding Remarks. References. Author Index. Subject Index. The
Docking Problem. Placing Fragments and Rigid Molecules. Flexible Ligand
Docking. Handling Protein Flexibility. Docking of Combinatorial Libraries.
Scoring. Shape and Chemical Complementary Scores. Force Field Scoring.
Empirical Scoring Functions. Knowledge-Based Scoring Functions. Comparing
Scoring Functions in Docking Experiments: Consensus Scoring. From Molecular
Docking to Virtual Screening. Protein Data Preparation. Ligand Database
Preparation. Docking Calculation. Postprocessing. Applications. Docking as
a Virtual Screening Tool. Docking as a Ligand Design Tool. Concluding
Remarks. Acknowledgments. References. 2. Protein-Protein Docking (Lutz P.
Ehrlich and Rebecca C. Wade). Introduction. Why This Topic? Protein-Protein
Binding Data. Challenges for Computational Docking Studies. Computational
Approaches to the Docking Problem. Docking = Sampling + Scoring. Rigid-Body
Docking. Flexible Docking. Example. Estimating the Extent of Conformational
Change upon Binding. Rigid-Body Docking. Flexible Docking with Side-Chain
Flexibility. Flexible Docking with Full Flexibility. Future Directions.
Conclusions. References. 3. Spin-Orbit Coupling in Molecules (Christel M.
Marian). What It Is All About. The Fourth Electronic Degree of Freedom. The
Stern-Gerlach Experiment. Zeeman Spectroscopy. Spin Is a Quantum Effect.
Angular Momenta. Orbital Angular Momentum. General Angular Momenta. Spin
Angular Momentum. Spin-Orbit Hamiltonians. Full One- and Two-Electron
Spin-Orbit Operators. Valence-Only Spin-Orbit Hamiltonians. Effective
One-Electron Spin-Orbit Hamiltonians. Symmetry. Transformation Properties
of the Wave Function. Transformation Properties of the Hamiltonian. Matrix
Elements. Examples. Summary. Computational Aspects. General Considerations.
Evaluation of Spin-Orbit Integrals. Perturbational Approaches to Spin-Orbit
Coupling. Variational Procedures. Comparison of Fine-Structure Splittings
with Experiment. First-Order Spin-Orbit Splitting. Second-Order Spin-Orbit
Splitting. Spin-Forbidden Transitions. Radiative Transitions. Nonradiative
Transitions. Summary and Outlook. Acknowledgments. References. 4. Cellular
Automata Models of Aqueous Solution Systems (Lemont B. Kier, Chao-Kun
Cheng, and Paul G. Seybold). Introduction. Cellular Automata. Historical
Background. The General Structure. Cell Movement. Movement (Transition)
Rules. Collection of Data. Aqueous Solution Systems. Water as a System. The
Molecular Model. Significance of the Rules. Studies of Water and Solution
Phenomena. A Cellular Automata Model of Water. The Hydrophobic Effect.
Solute Dissolution. Aqueous Diffusion. Immiscible Liquids and Partitioning.
Micelle Formation. Membrane Permeability. Acid Dissociation. Percolation.
Solution Kinetic Models. First-Order Kinetics. Kinetic and Thermodynamic
Reaction Control. Excited-State Kinetics. Second-Order Kinetics. Enzyme
Reactions. An Anticipatory Model. Chromatographic Separation. Conclusions.
Appendix. References.